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Tb2Dy3HoSb6

Alexandria ALEX

Alex-ID: agm036612416 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3HoSb6
Alex-ID
agm036612416
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.98
ų
Cell a
9.8013
Å
Cell b
9.8013
Å
Cell c
8.7751
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3HoSb6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.1346
eV/atom
Corrected total energy
-66.0041
eV
Raw total energy
-66.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.5640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

DyHo3Sb4 Dy3HoSb4 Tb3DySb4

Computed at

2025-01-06 23:21:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036612416).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm036612416
data_agm036612416
_cell_length_a     9.80132
_cell_length_b     9.80132
_cell_length_c     8.77509
_cell_angle_alpha  77.07096
_cell_angle_beta   102.92904
_cell_angle_gamma  154.13102
_cell_volume       357.98401
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.83325 0.16675 0.16686 1.00000
  Tb2 Tb 0.16675 0.83325 0.83314 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16679 0.83321 0.33316 1.00000
  Dy3 Dy 0.83321 0.16679 0.66684 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66607 0.33393 0.08362 1.00000
  Sb2 Sb 0.66657 0.33343 0.58226 1.00000
  Sb3 Sb 0.33393 0.66607 0.91638 1.00000
  Sb4 Sb 0.99971 0.00029 0.75061 1.00000
  Sb5 Sb 0.00029 0.99971 0.24939 1.00000
  Sb6 Sb 0.33343 0.66657 0.41774 1.00000
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